(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol

C16H13BrO4 — CID 104950227

IUPAC(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@@H]1CC(c2cc(Br)c3c(c2)OCO3)Oc2ccccc21
InChIInChI=1S/C16H13BrO4/c17-11-5-9(6-15-16(11)20-8-19-15)14-7-12(18)10-3-1-2-4-13(10)21-14/h1-6,12,14,18H,7-8H2/t12-,14?/m1/s1
InChIKeyUNNUSAZCQRLXMM-PUODRLBUSA-N
MW349.18 g/mol
LogP3.73
Rot. Bonds1

About (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol

(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104950227) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104950227
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@@H]1CC(c2cc(Br)c3c(c2)OCO3)Oc2ccccc21
InChIInChI=1S/C16H13BrO4/c17-11-5-9(6-15-16(11)20-8-19-15)14-7-12(18)10-3-1-2-4-13(10)21-14/h1-6,12,14,18H,7-8H2/t12-,14?/m1/s1
InChIKeyUNNUSAZCQRLXMM-PUODRLBUSA-N
XLogP3.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
(4S)-2-(3-bromo-4-chlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949823
(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404380
(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 6923720
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
2-(3-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715024
(4S)-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 102846009
2-(2-bromo-5-chlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715019
(2R,4R)-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 92935775
2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714953
(2S,4S)-2-naphthalen-1-yl-3,4-dihydro-2H-chromen-4-ol
CID 134948340

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol (CID 104950227) is (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol is O[C@@H]1CC(c2cc(Br)c3c(c2)OCO3)Oc2ccccc21.
What is the InChIKey of (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is UNNUSAZCQRLXMM-PUODRLBUSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-11-5-9(6-15-16(11)20-8-19-15)14-7-12(18)10-3-1-2-4-13(10)21-14/h1-6,12,14,18H,7-8H2/t12-,14?/m1/s1.
What are the key properties of (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 349.18 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104950227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).